Study Type: simulation/modelling
Author Organization: Fritz Haber Institute of the Max Planck Society
Publication Year: 2022
1 to 10 of 12 Results
Aug 2, 2024
Hermann, Klaus E., 2022, "Balsac download package", https://doi.org/10.17617/3.ZWC68D, Edmond, V69
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Aug 9, 2023
Hermann, Klaus, 2022, "Balsac Gallery", https://doi.org/10.17617/3.FFFODN, Edmond, V14
Database of many figures showing substrate, surface, molecule, etc. structures produced with the Balsac software. The illustrations are taken from past and ongoing research. They are meant for information and stimulation. |
Dec 31, 2022
Panosetti, Chiara, 2022, "Dataset for GAP and GPrep training for Ru and RuO; dftb parameters for Ru and RuO", https://doi.org/10.17617/3.CRSJQV, Edmond, V1
Dataset for GAP and GPrep training for Ru and RuO; dftb parameters for Ru and RuO. Ru and RuO datasets are divided into generations, used for the iterative convergence of the GAP. DFTB parameters were obtained using the last training set for each system. |
Oct 11, 2022
Panosetti, Chiara, 2022, "ND and XRD simulation data of selected Li-GICs", https://doi.org/10.17617/3.5Z15UH, Edmond, V1
Neutron diffraction (ND) and x-ray diffraction (XRD) simulation data of selected Li-GICs. Table 1 (file name Table1SI_LiC3_vs_LiC6.xlsx) contains a comparison of simulated ND and XRD spectra between LiC6 and LiC3. Table 2 (file name Table2SI_LiC2_vs_LiC6.xlsx) contains a comparis... |
Aug 26, 2022
Jones, Travis; Piccinin, Simone; Teschner, Detre, 2022, "Surface charge accumulation drives multihole oxygen evolution reaction on α-Fe2O3 photoanodes", https://doi.org/10.17617/3.XYOGI0, Edmond, V2
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Aug 17, 2022
Scheurer, Christoph, 2022, "Model structures for glass phases of the solid-state electrolyte LPS", https://doi.org/10.17617/3.VZHSXS, Edmond, V1
This dataset contains several representative glass structures for stoichiometries Li3PS4, Li4P2S7, and Li7P3S11 from the class of Li2S-P2S5 (LPS) solid-state electrolytes (SSE). |
Aug 9, 2022
Scheurer, Christoph, 2022, "Atomistic Grain-Boundary Model of the Solid-State-Electrolyte LATP", https://doi.org/10.17617/3.KJWDRB, Edmond, V1
This data set contains atomistic model structures related to the publication DOI: 10.1002/aenm.202100707 . |
Mar 23, 2022
Hermann, Klaus, 2022, "StoBe Windows download", https://doi.org/10.17617/3.HAN3CT, Edmond, V3
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Mar 23, 2022
Hermann, Klaus, 2022, "StoBe Linux download", https://doi.org/10.17617/3.YOLSFH, Edmond, V3
StoBe installation package for Linux |
Mar 21, 2022
Hermann, Klaus, 2022, "LEEDpat Workbench", https://doi.org/10.17617/3.XUSAGJ, Edmond, V1
LEEDpat workbench |